Information card for entry 1552606

Structure parameters

• Formula: C31 H56 N O12
• Calculated formula: C31 H57 N O12
• SMILES: [C@H]12C[C@H]([C@]([C@@](C[C@H]([C@@H]([C@H](OC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC)OC(=O)C[C@@H]([C@@H]2C)OC)CCC)C)O)(O1)O)(O)C)OC.O
• Title of publication: Chemical and Metagenomic Studies of the Lethal Black Band Disease of Corals Reveal Two Broadly Distributed, Redox-Sensitive Mixed Polyketide/Peptide Macrocycles.
• Authors of publication: Gunasekera, Sarath P.; Meyer, Julie L.; Ding, Yousong; Abboud, Khalil A.; Luo, Danmeng; Campbell, Justin E.; Angerhofer, Alexander; Goodsell, Justin L.; Raymundo, Laurie J.; Liu, Junyang; Ye, Tao; Luesch, Hendrik; Teplitski, Max; Paul, Valerie J.
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 111 - 121
• a: 12.1769 ± 0.0003 Å
• b: 9.0209 ± 0.0002 Å
• c: 15.9736 ± 0.0004 Å
• α: 90°
• β: 95.4828 ± 0.001°
• γ: 90°
• Cell volume: 1746.62 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No